tert-butyl 3-amino-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

• ChemBase编号: 284534
• 分子式: C17H22F4N2O2
• 平均质量: 362.3623928
• 单一同位素质量: 362.16174083
• SMILES: c1(C(F)(F)F)cc(C2C(CN(C(=O)OC(C)(C)C)CC2)N)ccc1F
• Canonical SMILES: NC1CN(CCC1c1ccc(c(c1)C(F)(F)F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22F4N2O2/c1-16(2,3)25-15(24)23-7-6-11(14(22)9-23)10-4-5-13(18)12(8-10)17(19,20)21/h4-5,8,11,14H,6-7,9,22H2,1-3H3
• InChIKey: INWRFRNRBLUBNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-amino-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-amino-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
• 别名: tert-butyl 3-amino-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

登记号

• MDL号: MFCD20502190
• PubChem SID: 180670065
• PubChem CID: 54596028

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.37087917
• LogD (pH = 7.4): 1.6771935
• Log P: 3.2782226
• 摩尔折射率: 85.6062 cm^3
• 极化性: 32.30853 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.268

产品相关信息

• 纯度: 95%